MMsINC Database Search


	Search \| Help \| MolPaint \| Roadmap \| Credits \| Feedback

MMsINC code: MMs03264970

Type: Neutral
Formula: C₂₃H₂₅N₃

SMILES:

N(C)(C)c1ccc(cc1)C(c1ccc(N(C)C)cc1)=C1C=CC(=N)C=C1

InChI:

InChI=1/C23H25N3/c1-25(2)21-13-7-18(8-14-21)23(17-5-11-20(24)12-6-17)19-9-15-22(16-10-19)26(3)4/h5-16,24H,1-4H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=134.283 kcal/mol

Physical Properties
Molecular Weight: 343.474 g/mol	logS: -5.5122	SlogP: 4.58356	Reactive groups: 0

Topological Properties
Globularity: 0.0988963	Sterimol/B1: 2.48495	Sterimol/B2: 3.41131	Sterimol/B3: 4.66583
Sterimol/B4: 10.2013	Sterimol/L: 16.4562

Surface and Volume Properties
Accessible surface: 644.833	Positive charged surface: 473.271	Negative charged surface: 168.128	Volume: 365.75
Hydrophobic surface: 580.997	Hydrophilic surface: 63.836

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 1	Acid groups: 0	Basic groups: 0
Chiral centers: 0

Drug- and Lead-like Properties
Lipinski's drug-like rule: 1	Violations of Lipinski's rule: 0	Oprea's lead like rule: 1

search links for this molecule:

Ions/Tautomers related molecules: no related molecules available.